[gmx-users] Hbond residence time

Marcelo Depólo marcelodepolo at gmail.com
Tue Apr 25 03:45:02 CEST 2017

Hi all!

I have been looking into the autocorrelation function outputs of 'gmx
hbond' in order to calculate the residence time for my water hbond to a
specific heteroatom. It turns out that I couldn't find any detailed
explanation about each 'type' outputted. In my case:

Type      Rate (1/ps) Time (ps)  DG (kJ/mol)  Chi^2
Forward         3.384      0.296       1.506   0.0290557
Backward       -0.183     -5.477    -666.000
One-way         8.291      0.121      -0.716
Integral           0.802      1.247       5.075
Relaxation      0.767      1.303       5.185

Does anyone have a suggestion of what each of these types mean?

Thanks in advance!
Marcelo Depólo Polêto
DSc. Cell and Molecular Biology - UFRGS (Brazil)
Group of Structural Bioinformatics - Room 202
Center of Biotechnology - UFRGS
Phone: + 55 51 3308-7770

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